ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	690	0.35	Binding ≤ 10μM
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.32	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	-3.81	-19.89	1	5	0	76	378.519	6	↓ MOL2 SDF SMILES Flexibase

30691803

Analogs

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Popular Name: USAN) USAN)

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Vendors

Chembo Pharma
- KB-80309

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	1420	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.06	-22.39	1	7	0	106	421.906	6	↓ MOL2 SDF SMILES Flexibase

40556749

Analogs

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Popular Name: GKA-50 GKA-50

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Vendors

Chembo Pharma
- KB-145994

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	11.67	-56.6	1	8	-1	110	463.51	11	↓ MOL2 SDF SMILES Flexibase

477397

Analogs

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Popular Name: DNC006726 DNC006726

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5-1-E	Metabotropic Glutamate Receptor 5 (cluster #1 Of 5), Eukaryotic	Eukaryotes	5490	0.46	Binding ≤ 10μM
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.76	-0.78	-7.48	1	3	0	41	252.726	2	↓ MOL2 SDF SMILES Flexibase

14209606

Analogs

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Popular Name: GKA-22 GKA-22

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Vendors

Chembo Pharma
- KB-272591

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.33	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	9.67	-56.61	1	7	-1	101	425.486	9	↓ MOL2 SDF SMILES Flexibase

20155240

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.49	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	3.7	-10.73	3	4	0	68	253.714	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.78	-38.62	2	4	-1	74	252.706	2	↓ MOL2 SDF SMILES Flexibase

2630267

Analogs

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	0	-10.94	1	4	0	51	310.378	4	↓ MOL2 SDF SMILES Flexibase

19390700

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	6500	0.43	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	3.98	-7.82	3	4	0	68	267.741	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.06	-38.53	2	4	-1	74	266.733	2	↓ MOL2 SDF SMILES Flexibase

5893340

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HXK4-1-E	Hexokinase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	67	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	6.13	-14.97	3	6	0	86	349.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.59	-35.17	4	6	1	87	350.424	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = HXK4-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'HXK4-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=HXK4-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "HXK4-1-E",        
        "target.type": "B10"        

    });
</script>